2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C28H31N11O2 — CID 170673013

About 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170673013) has the molecular formula C28H31N11O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
• PubChem CID: 170673013
• Molecular Formula: C28H31N11O2
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nccc(N)n4)C3)cccc12
• InChI: InChI=1S/C28H31N11O2/c1-16-12-32-27(35-23-11-17(2)38(3)37-23)36-25(16)20-13-31-26-19(20)5-4-6-21(26)33-24(40)15-39-10-8-18(14-39)41-28-30-9-7-22(29)34-28/h4-7,9,11-13,18,31H,8,10,14-15H2,1-3H3,(H,33,40)(H2,29,30,34)(H,32,35,36,37)/t18-/m0/s1
• InChIKey: BFOOCHKDDLNBEI-SFHVURJKSA-N
• XLogP: 3.18
• TPSA: 164.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The IUPAC name of 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170673013) is 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

What is the SMILES notation for 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The canonical SMILES for 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nccc(N)n4)C3)cccc12.

What is the InChIKey of 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The InChIKey is BFOOCHKDDLNBEI-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31N11O2/c1-16-12-32-27(35-23-11-17(2)38(3)37-23)36-25(16)20-13-31-26-19(20)5-4-6-21(26)33-24(40)15-39-10-8-18(14-39)41-28-30-9-7-22(29)34-28/h4-7,9,11-13,18,31H,8,10,14-15H2,1-3H3,(H,33,40)(H2,29,30,34)(H,32,35,36,37)/t18-/m0/s1.

What are the key properties of 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 553.63 g/mol, XLogP of 3.18, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(4-aminopyrimidin-2-yl)oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170673013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).